N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine

C15H18N6S — CID 86782894

IUPACN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1cc(CNc2nnc(C(C)C)s2)ccc1-n1cncn1
InChIInChI=1S/C15H18N6S/c1-10(2)14-19-20-15(22-14)17-7-12-4-5-13(11(3)6-12)21-9-16-8-18-21/h4-6,8-10H,7H2,1-3H3,(H,17,20)
InChIKeyWSEFBHLRTYNCBU-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.16
Rot. Bonds5

About N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine

N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 86782894) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID86782894
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC NameN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1cc(CNc2nnc(C(C)C)s2)ccc1-n1cncn1
InChIInChI=1S/C15H18N6S/c1-10(2)14-19-20-15(22-14)17-7-12-4-5-13(11(3)6-12)21-9-16-8-18-21/h4-6,8-10H,7H2,1-3H3,(H,17,20)
InChIKeyWSEFBHLRTYNCBU-UHFFFAOYSA-N
XLogP3.16
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
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2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile
CID 86785873
5-fluoro-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridin-2-amine
CID 75498235
5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
CID 126772202
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol
CID 111470752
1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-2-phenylpropan-2-ol
CID 111466866
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 133365786
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol
CID 111467278

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 86782894) is N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine is Cc1cc(CNc2nnc(C(C)C)s2)ccc1-n1cncn1.
What is the InChIKey of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is WSEFBHLRTYNCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-10(2)14-19-20-15(22-14)17-7-12-4-5-13(11(3)6-12)21-9-16-8-18-21/h4-6,8-10H,7H2,1-3H3,(H,17,20).
What are the key properties of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 314.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86782894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).