N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine

C9H11N5 — CID 851534

IUPACN-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESNc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C9H11N5/c10-8-3-1-7(2-4-8)5-11-9-12-6-13-14-9/h1-4,6H,5,10H2,(H2,11,12,13,14)
InChIKeyHNOASONLPZZNMQ-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.00
Rot. Bonds3

About N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine

N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 851534) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID851534
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC NameN-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESNc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C9H11N5/c10-8-3-1-7(2-4-8)5-11-9-12-6-13-14-9/h1-4,6H,5,10H2,(H2,11,12,13,14)
InChIKeyHNOASONLPZZNMQ-UHFFFAOYSA-N
XLogP1.00
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
N'-[5-(3,4-dimethylanilino)-1H-1,2,4-triazol-3-yl]-N,N-dimethylmethanimidamide
CID 9632020
[(4-methylphenyl)amino]-N-(1,2,4-triazol-4-yl)carboxamide
CID 4243595
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
N-benzyl-1H-1,2,4-triazol-5-amine
CID 313645
[1-(3-iodo-4-aminobenzyl)-1H-1,2,4-triazole]
CID 11120110
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
N-{4-[(4-methylbenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851516
N-(4-chlorobenzyl)-N-{4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenyl}amine
CID 851517

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 851534) is N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine is Nc1ccc(CNc2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is HNOASONLPZZNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c10-8-3-1-7(2-4-8)5-11-9-12-6-13-14-9/h1-4,6H,5,10H2,(H2,11,12,13,14).
What are the key properties of N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 189.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 851534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).