N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide

C12H13N5O3S — CID 4965843

IUPACN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H13N5O3S/c1-20-8-4-2-7(3-5-8)10(19)14-9(18)6-21-12-15-11(13)16-17-12/h2-5H,6H2,1H3,(H,14,18,19)(H3,13,15,16,17)
InChIKeyXFYMWAUQTCKEKF-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.44
Rot. Bonds5

About N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide

N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide (PubChem CID 4965843) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide
PubChem CID4965843
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H13N5O3S/c1-20-8-4-2-7(3-5-8)10(19)14-9(18)6-21-12-15-11(13)16-17-12/h2-5H,6H2,1H3,(H,14,18,19)(H3,13,15,16,17)
InChIKeyXFYMWAUQTCKEKF-UHFFFAOYSA-N
XLogP0.44
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide (CID 4965843) is N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide?
The InChIKey is XFYMWAUQTCKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-20-8-4-2-7(3-5-8)10(19)14-9(18)6-21-12-15-11(13)16-17-12/h2-5H,6H2,1H3,(H,14,18,19)(H3,13,15,16,17).
What are the key properties of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide?
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide has a molecular weight of 307.34 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzamide is sourced from PubChem (CID 4965843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).