N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine

C14H18N6S — CID 7830143

IUPACN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESC=CCSc1n[nH]c(N/N=C\c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C14H18N6S/c1-4-9-21-14-16-13(18-19-14)17-15-10-11-5-7-12(8-6-11)20(2)3/h4-8,10H,1,9H2,2-3H3,(H2,16,17,18,19)/b15-10-
InChIKeyXFAMBXXUWYUQNM-GDNBJRDFSA-N
MW302.41 g/mol
LogP2.59
Rot. Bonds7

About N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 7830143) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID7830143
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESC=CCSc1n[nH]c(N/N=C\c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C14H18N6S/c1-4-9-21-14-16-13(18-19-14)17-15-10-11-5-7-12(8-6-11)20(2)3/h4-8,10H,1,9H2,2-3H3,(H2,16,17,18,19)/b15-10-
InChIKeyXFAMBXXUWYUQNM-GDNBJRDFSA-N
XLogP2.59
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7830126
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7830719
4-[(Z)-[[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135958666
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine
CID 6210254
2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135619687
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 41177696
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-N,N-dimethylaniline
CID 7955579
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 71834729

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine (CID 7830143) is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine is C=CCSc1n[nH]c(N/N=C\c2ccc(N(C)C)cc2)n1.
What is the InChIKey of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is XFAMBXXUWYUQNM-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H18N6S/c1-4-9-21-14-16-13(18-19-14)17-15-10-11-5-7-12(8-6-11)20(2)3/h4-8,10H,1,9H2,2-3H3,(H2,16,17,18,19)/b15-10-.
What are the key properties of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine?
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 302.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 7830143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).