trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide

C15H19N5O2S — CID 94801569

IUPACtrans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)CCNC(=O)[C@H]3C[C@@H]3C)n[nH]2)s1
InChIInChI=1S/C15H19N5O2S/c1-8-7-10(8)14(22)16-6-5-12(21)17-15-18-13(19-20-15)11-4-3-9(2)23-11/h3-4,8,10H,5-7H2,1-2H3,(H,16,22)(H2,17,18,19,20,21)/t8-,10-/m0/s1
InChIKeyGVPOSGOIUGDPMP-WPRPVWTQSA-N
MW333.42 g/mol
LogP1.94
Rot. Bonds6

About trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide (PubChem CID 94801569) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide
PubChem CID94801569
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Nametrans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)CCNC(=O)[C@H]3C[C@@H]3C)n[nH]2)s1
InChIInChI=1S/C15H19N5O2S/c1-8-7-10(8)14(22)16-6-5-12(21)17-15-18-13(19-20-15)11-4-3-9(2)23-11/h3-4,8,10H,5-7H2,1-2H3,(H,16,22)(H2,17,18,19,20,21)/t8-,10-/m0/s1
InChIKeyGVPOSGOIUGDPMP-WPRPVWTQSA-N
XLogP1.94
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide (CID 94801569) is trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide is Cc1ccc(-c2nc(NC(=O)CCNC(=O)[C@H]3C[C@@H]3C)n[nH]2)s1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide?
The InChIKey is GVPOSGOIUGDPMP-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-8-7-10(8)14(22)16-6-5-12(21)17-15-18-13(19-20-15)11-4-3-9(2)23-11/h3-4,8,10H,5-7H2,1-2H3,(H,16,22)(H2,17,18,19,20,21)/t8-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide has a molecular weight of 333.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94801569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).