2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide

C18H25N7O2 — CID 102562757

IUPAC2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCN(C)c1ncn(-c2cccc(NC(=O)NC3CCCCC3C(N)=O)c2)n1
InChIInChI=1S/C18H25N7O2/c1-24(2)17-20-11-25(23-17)13-7-5-6-12(10-13)21-18(27)22-15-9-4-3-8-14(15)16(19)26/h5-7,10-11,14-15H,3-4,8-9H2,1-2H3,(H2,19,26)(H2,21,22,27)
InChIKeyLTHWTAVPKGTVFT-UHFFFAOYSA-N
MW371.45 g/mol
LogP1.50
Rot. Bonds5

About 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide

2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 102562757) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID102562757
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCN(C)c1ncn(-c2cccc(NC(=O)NC3CCCCC3C(N)=O)c2)n1
InChIInChI=1S/C18H25N7O2/c1-24(2)17-20-11-25(23-17)13-7-5-6-12(10-13)21-18(27)22-15-9-4-3-8-14(15)16(19)26/h5-7,10-11,14-15H,3-4,8-9H2,1-2H3,(H2,19,26)(H2,21,22,27)
InChIKeyLTHWTAVPKGTVFT-UHFFFAOYSA-N
XLogP1.50
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 102562757) is 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide is CN(C)c1ncn(-c2cccc(NC(=O)NC3CCCCC3C(N)=O)c2)n1.
What is the InChIKey of 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is LTHWTAVPKGTVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-24(2)17-20-11-25(23-17)13-7-5-6-12(10-13)21-18(27)22-15-9-4-3-8-14(15)16(19)26/h5-7,10-11,14-15H,3-4,8-9H2,1-2H3,(H2,19,26)(H2,21,22,27).
What are the key properties of 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide?
2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 102562757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).