N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide

C12H13N5OS2 — CID 47145688

IUPACN-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nnnn1Cc1cccs1
InChIInChI=1S/C12H13N5OS2/c1-3-6-13-11(18)9(2)20-12-14-15-16-17(12)8-10-5-4-7-19-10/h1,4-5,7,9H,6,8H2,2H3,(H,13,18)
InChIKeyDQGZMISCCPPYKH-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.01
Rot. Bonds6

About N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide

N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 47145688) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID47145688
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC NameN-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nnnn1Cc1cccs1
InChIInChI=1S/C12H13N5OS2/c1-3-6-13-11(18)9(2)20-12-14-15-16-17(12)8-10-5-4-7-19-10/h1,4-5,7,9H,6,8H2,2H3,(H,13,18)
InChIKeyDQGZMISCCPPYKH-UHFFFAOYSA-N
XLogP1.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51244571
N-[(2-fluorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 86919369
2-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46639630
(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 36987635
N-naphthalen-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51244536
N-(3-bromophenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46649990
N-(2-bromo-4-methylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46639627
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 47145785
N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288
N-cyclopropyl-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46639465
(2S)-N-(4-methylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41182860
(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 41229890

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide (CID 47145688) is N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide is C#CCNC(=O)C(C)Sc1nnnn1Cc1cccs1.
What is the InChIKey of N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is DQGZMISCCPPYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS2/c1-3-6-13-11(18)9(2)20-12-14-15-16-17(12)8-10-5-4-7-19-10/h1,4-5,7,9H,6,8H2,2H3,(H,13,18).
What are the key properties of N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 307.40 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 47145688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).