1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine

C13H13N5S — CID 651954

IUPAC1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2cccs2)nn1-c1ccccc1
InChIInChI=1S/C13H13N5S/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)
InChIKeyHNLHULRRJAWBDY-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.52
Rot. Bonds4

About 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine

1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine (PubChem CID 651954) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
PubChem CID651954
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2cccs2)nn1-c1ccccc1
InChIInChI=1S/C13H13N5S/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)
InChIKeyHNLHULRRJAWBDY-UHFFFAOYSA-N
XLogP2.52
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone
CID 2979450
1-phenyl-N-(thiophen-2-ylmethyl)-2H-quinazolin-4-amine
CID 142682234
2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine
CID 802375
6-methoxy-2-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80773315
5-chloro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 79557672
6-N-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 80774344
phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
2-N-ethyl-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 80776181
3-methyl-N-(thiophen-2-ylmethyl)quinoxalin-2-amine
CID 36590033
6-hydrazinyl-N-(thiophen-2-ylmethyl)pyrazin-2-amine
CID 80942638
5,6-diethyl-N-(thiophen-2-ylmethyl)-1,2,4-triazin-3-amine
CID 105362410
N-(thiophen-2-ylmethyl)naphthalen-2-amine
CID 4674609

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine (CID 651954) is 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2cccs2)nn1-c1ccccc1.
What is the InChIKey of 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is HNLHULRRJAWBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17).
What are the key properties of 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 271.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 651954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).