N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C24H24N10O — CID 162365799

IUPACN-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3ccc(N4N=CCN4)cc3)c2)nnc1-c1ccncn1
InChIInChI=1S/C24H24N10O/c1-33-22(31-32-23(33)21-9-10-25-16-28-21)15-26-19-4-2-3-18(13-19)24(35)27-14-17-5-7-20(8-6-17)34-29-11-12-30-34/h2-11,13,16,26,30H,12,14-15H2,1H3,(H,27,35)
InChIKeyBRUMOWOGPSHEIP-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.12
Rot. Bonds8

About N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162365799) has the molecular formula C24H24N10O and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162365799
Molecular FormulaC24H24N10O
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC NameN-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3ccc(N4N=CCN4)cc3)c2)nnc1-c1ccncn1
InChIInChI=1S/C24H24N10O/c1-33-22(31-32-23(33)21-9-10-25-16-28-21)15-26-19-4-2-3-18(13-19)24(35)27-14-17-5-7-20(8-6-17)34-29-11-12-30-34/h2-11,13,16,26,30H,12,14-15H2,1H3,(H,27,35)
InChIKeyBRUMOWOGPSHEIP-UHFFFAOYSA-N
XLogP2.12
TPSA125.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366229
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide
CID 166579148
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(2-methylpyrrol-1-yl)-3-pyridinyl]methyl]benzamide
CID 166874878
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 166578962
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874829
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579361
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579150
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 162366001

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162365799) is N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NCc3ccc(N4N=CCN4)cc3)c2)nnc1-c1ccncn1.
What is the InChIKey of N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is BRUMOWOGPSHEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N10O/c1-33-22(31-32-23(33)21-9-10-25-16-28-21)15-26-19-4-2-3-18(13-19)24(35)27-14-17-5-7-20(8-6-17)34-29-11-12-30-34/h2-11,13,16,26,30H,12,14-15H2,1H3,(H,27,35).
What are the key properties of N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 468.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162365799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).