2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide

C10H13N7OS — CID 17385991

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C10H13N7OS/c11-3-1-5-17(6-2-4-12)8(18)7-19-10-14-9(13)15-16-10/h1-2,5-7H2,(H3,13,14,15,16)
InChIKeyDTDADJRAUFVCJG-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.13
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 17385991) has the molecular formula C10H13N7OS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
PubChem CID17385991
Molecular FormulaC10H13N7OS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C10H13N7OS/c11-3-1-5-17(6-2-4-12)8(18)7-19-10-14-9(13)15-16-10/h1-2,5-7H2,(H3,13,14,15,16)
InChIKeyDTDADJRAUFVCJG-UHFFFAOYSA-N
XLogP0.13
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(azepan-1-yl)ethanone
CID 757552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2414940
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2693146
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4809875
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7704512
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 7704514
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7704530
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7704531
2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7704534
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
CID 7704540
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7704542
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7704584

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide (CID 17385991) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is DTDADJRAUFVCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS/c11-3-1-5-17(6-2-4-12)8(18)7-19-10-14-9(13)15-16-10/h1-2,5-7H2,(H3,13,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 279.33 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 17385991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).